# MIT License
#
# Copyright (c) 2023 Dechin CHEN
#
# Permission is hereby granted, free of charge, to any person obtaining a copy
# of this software and associated documentation files (the "Software"), to deal
# in the Software without restriction, including without limitation the rights
# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
# copies of the Software, and to permit persons to whom the Software is
# furnished to do so, subject to the following conditions:
#
# The above copyright notice and this permission notice shall be included in all
# copies or substantial portions of the Software.
#
# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
# SOFTWARE.
"""
If the mindspore-quaternion is not installed in your environment, please try:
$ python3 -m pip install mindspore-quaternion
or
$ git clone https://gitee.com/dechin/mindspore-quaternion.git && cd mindspore-quaternion && python3 setup.py install
"""


import numpy as np
from quaternion.rotate_pdb import rotate


if __name__ == '__main__':
    pdb_in = '../tests/1gpw_average.mc.pdb'
    pdb_out = pdb_in.replace('mc', 'out')
    o1 = np.array([42.882, 32.025, 38.245], np.float32)
    x1 = np.array([38.326, 24.174, 48.484], np.float32)
    m1 = np.array([53.187, 51.701, 33.301], np.float32)
    rotate(pdb_in, pdb_out, o1, x1, m1)
